ThermoML Data file

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Information on ThermoML

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Thermodyn.</sPubName> <yrPubYr>2007</yrPubYr> <dateCit>2007-10-02</dateCit> <sTitle>Thermochemical study of some chloro and bromo alkyl substituted phthalimides: Structural energetic correlations</sTitle> <sKeyword>Standard molar enthalpy of formation</sKeyword> <sKeyword>Standard molar enthalpy of sublimation</sKeyword> <sKeyword>Combustion calorimetry</sKeyword> <sKeyword>Knudsen effusion</sKeyword> <sKeyword>Calvet microcalorimetry</sKeyword> <sKeyword>N-Chloromethylphthalimide</sKeyword> <sKeyword>N-(2-Chloroethyl)phthalimide</sKeyword> <sKeyword>N-(2-Bromoethyl)phthalimide</sKeyword> <sKeyword>N-(3-Bromopropyl)p</sKeyword> <sVol>39</sVol> <sPage>1363-1371</sPage> </Citation> <Compound> <RegNum> <nOrgNum>1</nOrgNum> </RegNum> <sCommonName>N-(chloromethyl)phthalimide</sCommonName> <sFormulaMolec>C9H6ClNO2</sFormulaMolec> <Sample> <nSampleNm>1</nSampleNm> <eSource>Commercial source</eSource> <purity> <nStep>1</nStep> <nPurityMass>98</nPurityMass> 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<nPropValue>1323</nPropValue> <nPropDigits>4</nPropDigits> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <nStdUncertValue>13.23</nStdUncertValue> </PropUncertainty> </PropertyValue> </NumValues> </PureOrMixtureData> <PureOrMixtureData> <Component> <RegNum> <nOrgNum>2</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> </Component> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>RDC</sCompiler> <sContributor>TRC</sContributor> <dateDateAdded>10/2/2007</dateDateAdded> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <PhaseTransition> <ePropName>Normal melting temperature, K</ePropName> <eMethodName>DSC/DTA</eMethodName> </PhaseTransition> </PropertyGroup> </Property-MethodID> <PropPhaseID> <ePropPhase>Crystal</ePropPhase> </PropPhaseID> <ePresentation>Direct value, X</ePresentation> </Property> <PhaseID> <ePhase>Crystal</ePhase> </PhaseID> <PhaseID> <ePhase>Liquid</ePhase> </PhaseID> <PhaseID> <ePhase>Air at 1 atmosphere</ePhase> </PhaseID> <NumValues> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>354.6</nPropValue> <nPropDigits>4</nPropDigits> </PropertyValue> </NumValues> </PureOrMixtureData> <PureOrMixtureData> <Component> <RegNum> <nOrgNum>2</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> </Component> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>RDC</sCompiler> <sContributor>TRC</sContributor> <dateDateAdded>10/2/2007</dateDateAdded> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <HeatCapacityAndDerivedProp> <ePropName>Molar enthalpy, kJ/mol</ePropName> <sMethodName>Sublimation drop calorimetry</sMethodName> </HeatCapacityAndDerivedProp> </PropertyGroup> </Property-MethodID> <PropPhaseID> <ePropPhase>Gas</ePropPhase> </PropPhaseID> <ePresentation>Difference with the reference state, X-X(REF)</ePresentation> <eRefStateType>Reference phase with the same composition at fixed temperature and pressure</eRefStateType> <nRefTemp>298.15</nRefTemp> 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<PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <nStdUncertValue>0</nStdUncertValue> </PropUncertainty> </PropertyValue> </NumValues> </PureOrMixtureData> <PureOrMixtureData> <Component> <RegNum> <nOrgNum>3</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> </Component> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>VN</sCompiler> <sContributor>JCE</sContributor> <dateDateAdded>9/14/2007</dateDateAdded> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <VolumetricProp> <ePropName>Mass density, kg/m3</ePropName> <sMethodName>masses and of the volumes of pellets.</sMethodName> </VolumetricProp> </PropertyGroup> </Property-MethodID> <PropPhaseID> <ePropPhase>Liquid</ePropPhase> </PropPhaseID> <ePresentation>Direct value, X</ePresentation> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <sUncertEvaluator>Author</sUncertEvaluator> </PropUncertainty> </Property> <PhaseID> <ePhase>Liquid</ePhase> </PhaseID> <Constraint> <ConstraintID> <ConstraintType> <ePressure>Pressure, kPa</ePressure> </ConstraintType> </ConstraintID> <nConstraintValue>101.325</nConstraintValue> <nConstrDigits>6</nConstrDigits> </Constraint> <Variable> <nVarNumber>1</nVarNumber> <VariableID> <VariableType> <eTemperature>Temperature, K</eTemperature> </VariableType> </VariableID> </Variable> <NumValues> <VariableValue> <nVarNumber>1</nVarNumber> <nVarValue>298</nVarValue> <nVarDigits>3</nVarDigits> </VariableValue> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>1051</nPropValue> <nPropDigits>4</nPropDigits> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <nStdUncertValue>10.51</nStdUncertValue> </PropUncertainty> </PropertyValue> </NumValues> </PureOrMixtureData> <PureOrMixtureData> <Component> <RegNum> <nOrgNum>3</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> </Component> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>RDC</sCompiler> <sContributor>TRC</sContributor> 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<nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <VolumetricProp> <ePropName>Mass density, kg/m3</ePropName> <sMethodName>masses and of the volumes of pellets.</sMethodName> </VolumetricProp> </PropertyGroup> </Property-MethodID> <PropPhaseID> <ePropPhase>Liquid</ePropPhase> </PropPhaseID> <ePresentation>Direct value, X</ePresentation> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <sUncertEvaluator>Author</sUncertEvaluator> </PropUncertainty> </Property> <PhaseID> <ePhase>Liquid</ePhase> </PhaseID> <Constraint> <ConstraintID> <ConstraintType> <ePressure>Pressure, kPa</ePressure> </ConstraintType> </ConstraintID> <nConstraintValue>101.325</nConstraintValue> <nConstrDigits>6</nConstrDigits> </Constraint> <Variable> <nVarNumber>1</nVarNumber> <VariableID> <VariableType> <eTemperature>Temperature, K</eTemperature> </VariableType> </VariableID> </Variable> <NumValues> <VariableValue> <nVarNumber>1</nVarNumber> <nVarValue>298</nVarValue> <nVarDigits>3</nVarDigits> </VariableValue> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>1218</nPropValue> <nPropDigits>4</nPropDigits> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <nStdUncertValue>12.18</nStdUncertValue> </PropUncertainty> </PropertyValue> </NumValues> </PureOrMixtureData> <PureOrMixtureData> <Component> <RegNum> <nOrgNum>4</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> </Component> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>RDC</sCompiler> <sContributor>TRC</sContributor> <dateDateAdded>10/2/2007</dateDateAdded> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <PhaseTransition> <ePropName>Normal melting temperature, K</ePropName> <eMethodName>DSC/DTA</eMethodName> </PhaseTransition> </PropertyGroup> </Property-MethodID> <PropPhaseID> <ePropPhase>Crystal</ePropPhase> </PropPhaseID> <ePresentation>Direct value, X</ePresentation> </Property> <PhaseID> <ePhase>Crystal</ePhase> </PhaseID> <PhaseID> <ePhase>Liquid</ePhase> </PhaseID> <PhaseID> <ePhase>Air at 1 atmosphere</ePhase> </PhaseID> <NumValues> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>355.9</nPropValue> <nPropDigits>4</nPropDigits> </PropertyValue> </NumValues> </PureOrMixtureData> <PureOrMixtureData> <Component> <RegNum> <nOrgNum>4</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> </Component> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>RDC</sCompiler> <sContributor>TRC</sContributor> <dateDateAdded>10/2/2007</dateDateAdded> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <HeatCapacityAndDerivedProp> <ePropName>Molar enthalpy, kJ/mol</ePropName> <sMethodName>Sublimation drop calorimetry</sMethodName> </HeatCapacityAndDerivedProp> </PropertyGroup> </Property-MethodID> <PropPhaseID> <ePropPhase>Gas</ePropPhase> </PropPhaseID> <ePresentation>Difference with the reference state, X-X(REF)</ePresentation> <eRefStateType>Reference phase with the same composition at fixed temperature and pressure</eRefStateType> <nRefTemp>298.15</nRefTemp> <nRefTempDigits>5</nRefTempDigits> <nRefPressure>101.3</nRefPressure> <nRefPressureDigits>4</nRefPressureDigits> <RefPhaseID> <eRefPhase>Crystal</eRefPhase> </RefPhaseID> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <sUncertEvaluator>Author</sUncertEvaluator> </PropUncertainty> </Property> <PhaseID> <ePhase>Gas</ePhase> </PhaseID> <Variable> <nVarNumber>1</nVarNumber> <VariableID> <VariableType> <eTemperature>Temperature, K</eTemperature> </VariableType> </VariableID> </Variable> <Variable> <nVarNumber>2</nVarNumber> <VariableID> <VariableType> <ePressure>Pressure, kPa</ePressure> </VariableType> </VariableID> </Variable> <NumValues> <VariableValue> <nVarNumber>1</nVarNumber> <nVarValue>391</nVarValue> <nVarDigits>4</nVarDigits> </VariableValue> <VariableValue> <nVarNumber>2</nVarNumber> <nVarValue>101.3</nVarValue> <nVarDigits>4</nVarDigits> </VariableValue> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>117.25</nPropValue> <nPropDigits>5</nPropDigits> <PropUncertainty> <nUncertAssessNum>1</nUncertAssessNum> <nStdUncertValue>0</nStdUncertValue> </PropUncertainty> </PropertyValue> </NumValues> </PureOrMixtureData> <ReactionData> <Participant> <RegNum> <nOrgNum>5</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>1</nStoichiometricCoef> <ePhase>Solution 1</ePhase> <eCompositionRepresentation>Amount ratio of solvent to participant</eCompositionRepresentation> <nNumericalComposition>600</nNumericalComposition> </Participant> <Participant> <RegNum> <nOrgNum>1</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> <nStoichiometricCoef>-1</nStoichiometricCoef> <ePhase>Crystal</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>6</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>9</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>7</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> 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<nTemperature-K>298.15</nTemperature-K> <nTemperatureDigits>5</nTemperatureDigits> <nPressure-kPa>101.325</nPressure-kPa> <nPressureDigits>6</nPressureDigits> <PropRepeatability> <sRepeatEvaluator>Author</sRepeatEvaluator> <eRepeatMethod>Standard deviation of the mean</eRepeatMethod> </PropRepeatability> <PropDeviceSpec> <eDeviceSpecMethod>Calibrated by the experimentalist</eDeviceSpecMethod> </PropDeviceSpec> </Property> <NumValues> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>-20720.1</nPropValue> <nPropDigits>6</nPropDigits> <PropRepeatability> <nPropRepeatValue>4.5</nPropRepeatValue> <nRepetitions>6</nRepetitions> </PropRepeatability> <nPropDeviceSpecValue>-1.97533386826404</nPropDeviceSpecValue> </PropertyValue> </NumValues> </ReactionData> <ReactionData> <Participant> <RegNum> <nOrgNum>4</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> <nStoichiometricCoef>-1</nStoichiometricCoef> <ePhase>Crystal</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>5</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>1</nStoichiometricCoef> <ePhase>Solution 1</ePhase> <eCompositionRepresentation>Amount ratio of solvent to participant</eCompositionRepresentation> <nNumericalComposition>600</nNumericalComposition> </Participant> <Participant> <RegNum> <nOrgNum>6</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>10</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>7</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>0.5</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>8</nOrgNum> </RegNum> <nStoichiometricCoef>2</nStoichiometricCoef> <ePhase>Liquid</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>9</nOrgNum> </RegNum> <nStoichiometricCoef>-10</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>VN</sCompiler> 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<nOrgNum>7</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>0.5</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>8</nOrgNum> </RegNum> <nStoichiometricCoef>3.5</nStoichiometricCoef> <ePhase>Liquid</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>9</nOrgNum> </RegNum> <nStoichiometricCoef>-10.75</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>VN</sCompiler> <sContributor>JCE</sContributor> <dateDateAdded>9/14/2007</dateDateAdded> <eReactionType>Combustion with other elements or compounds</eReactionType> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <ReactionStateChangeProp> <ePropName>Specific internal energy of reaction at constant volume, J/g</ePropName> <eMethodName>Rotating bomb calorimetry</eMethodName> </ReactionStateChangeProp> </PropertyGroup> </Property-MethodID> <Solvent> <RegNum> <nOrgNum>8</nOrgNum> </RegNum> <ePhase>Solution 1</ePhase> </Solvent> <nTemperature-K>298.15</nTemperature-K> <nTemperatureDigits>5</nTemperatureDigits> <nPressure-kPa>101.325</nPressure-kPa> <nPressureDigits>6</nPressureDigits> <PropRepeatability> <sRepeatEvaluator>Author</sRepeatEvaluator> <eRepeatMethod>Standard deviation of the mean</eRepeatMethod> </PropRepeatability> <PropDeviceSpec> <eDeviceSpecMethod>Calibrated by the experimentalist</eDeviceSpecMethod> </PropDeviceSpec> </Property> <NumValues> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>-18501.6</nPropValue> <nPropDigits>6</nPropDigits> <PropRepeatability> <nPropRepeatValue>2.8</nPropRepeatValue> <nRepetitions>6</nRepetitions> </PropRepeatability> <nPropDeviceSpecValue>-1.76383497652396</nPropDeviceSpecValue> </PropertyValue> </NumValues> </ReactionData> <ReactionData> <Participant> <RegNum> <nOrgNum>3</nOrgNum> </RegNum> <nSampleNm>1</nSampleNm> <nStoichiometricCoef>-1</nStoichiometricCoef> <ePhase>Crystal</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>10</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>1</nStoichiometricCoef> <ePhase>Solution 1</ePhase> <eCompositionRepresentation>Amount ratio of solvent to participant</eCompositionRepresentation> <nNumericalComposition>600</nNumericalComposition> </Participant> <Participant> <RegNum> <nOrgNum>6</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>11</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>7</nOrgNum> </RegNum> <nSampleNm>0</nSampleNm> <nStoichiometricCoef>0.5</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>8</nOrgNum> </RegNum> <nStoichiometricCoef>4.5</nStoichiometricCoef> <ePhase>Liquid</ePhase> </Participant> <Participant> <RegNum> <nOrgNum>9</nOrgNum> </RegNum> <nStoichiometricCoef>-12.25</nStoichiometricCoef> <ePhase>Ideal gas</ePhase> </Participant> <eExpPurpose>Principal objective of the work</eExpPurpose> <sCompiler>VN</sCompiler> <sContributor>JCE</sContributor> <dateDateAdded>9/14/2007</dateDateAdded> <eReactionType>Combustion with other elements or compounds</eReactionType> <Property> <nPropNumber>1</nPropNumber> <Property-MethodID> <PropertyGroup> <ReactionStateChangeProp> <ePropName>Specific internal energy of reaction at constant volume, J/g</ePropName> <eMethodName>Rotating bomb calorimetry</eMethodName> </ReactionStateChangeProp> </PropertyGroup> </Property-MethodID> <Solvent> <RegNum> <nOrgNum>8</nOrgNum> </RegNum> <ePhase>Solution 1</ePhase> </Solvent> <nTemperature-K>298.15</nTemperature-K> <nTemperatureDigits>5</nTemperatureDigits> <nPressure-kPa>101.325</nPressure-kPa> <nPressureDigits>6</nPressureDigits> <PropRepeatability> <sRepeatEvaluator>Author</sRepeatEvaluator> <eRepeatMethod>Standard deviation of the mean</eRepeatMethod> </PropRepeatability> <PropDeviceSpec> <eDeviceSpecMethod>Calibrated by the experimentalist</eDeviceSpecMethod> </PropDeviceSpec> </Property> <NumValues> <PropertyValue> <nPropNumber>1</nPropNumber> <nPropValue>-19965.8</nPropValue> <nPropDigits>6</nPropDigits> <PropRepeatability> <nPropRepeatValue>5.4</nPropRepeatValue> <nRepetitions>6</nRepetitions> </PropRepeatability> <nPropDeviceSpecValue>-1.90342329173055</nPropDeviceSpecValue> </PropertyValue> </NumValues> </ReactionData> </DataReport>

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